A variety of minor organobromine compounds are found in nature, but none are biosynthesized or required by mammals. 585-76-2, formula is C7H5BrO2, Name is 3-Bromobenzoic acid. Organobromine compounds have fallen under increased scrutiny for their environmental impact., Reference of 585-76-2.
Andleeb, Hina;Danish, Lubna;Munawar, Shiza;Ahmed, Muhammad Naeem;Khan, Imtiaz;Ali, Hafiz Saqib;Tahir, Muhammad Nawaz;Simpson, Jim;Hameed, Shahid research published 《 Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C-H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis》, the research content is summarized as follows. The present study examines the significance of various non-covalent interactions in the supramol. assembly of (E)-1-(1-(4-nitrophenyl)ethylidene)-2-phenylhydrazine 1c and (E)-3-bromo-N’-(1-phenylethylidene)benzohydrazide 2d. The synthesized compounds were fully characterized by spectroscopic methods and single crystal X-ray diffraction anal. The topol. of the supramol. assemblies was controlled by various non-covalent interactions including classical hydrogen bonding, C-H…π and Br… Br interactions which were examined in detail using several theor. methods and DFT calculations The optimized geometric parameters of compounds 1c and 2d were calculated using d. functional theory (DFT/B3LYP) quantum chem. method with the 6-311++G(d,p) basis set using the crystallog. coordinates. Addnl., fragments contributing to the HOMO and LUMO MOs were investigated at the same level of theory. The nature and various types of intermol. interactions in the crystal structures was also investigated by Hirshfeld surface anal. The synthesized Schiff bases were also studied for their potential as drugs and physicochem. properties. Bioevaluation against four cancer cell lines (NCI-H460, NCI-H460/Bcl-2, MDA-MB-231 and MCF-7) showed that compound 1c was a more potent inducer of toxicity compared to 2d. The putative binding modes of the bioactive Schiff bases were investigated using mol. docking tools and the results revealed that both the inhibitors were stabilized in the active pocket of the enzyme via the formation of various interactions with the key amino acid residues.
585-76-2, 3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.
3-Bromobenzoic acid, also known as 3-Bromobenzoic acid, is a useful research compound. Its molecular formula is C7H5BrO2 and its molecular weight is 201.02 g/mol. The purity is usually 95%.
3-bromobenzoic acid is used as a reagent in the synthesis of deoxypodophyllotoxin derivatives with insecticidal activity. Also used as a reagent in the synthesis of thiazole derivatives with antibacterial activity.
3-bromobenzoic acid is a molecule that is classified as a Group P2. It has an electronegativity of 1.3 and an acidity of 0.8, which are both in the middle range of values for this group. 3-Bromobenzoic acid is soluble in water and is soluble in ethanol, acetone, and ether. The chemical structure of 3-bromobenzoic acid can be determined by its monoclonal antibody binding sites, electrochemical impedance spectroscopy data, and Langmuir adsorption isotherm data. 3-Bromobenzoic acid reacts with hydrochloric acid to form benzoate and HCl gas. Chronic exposure to 3-bromobenzoic acid has been shown to cause glutamate dehydrogenase inhibition, leading to an accumulation of p-hydroxybenzoic acid in the body. , Reference of 585-76-2
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary